Project ID: plumID:20.017
Source: beaded-helix/helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.plumed.dat
Originally used with PLUMED version: 2.7
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
#UNITS LENGTH=A TIME=fs ENERGY=kcal/mol

b1: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1 b2: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=12 cas: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1-12 dend: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=b1,b2 rg: GYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cas en: ENERGYCalculate the total potential energy of the simulation box. More details
#The conversion factor is 69.4786 pN = 1 kcal/mol/Angstrom
#0 pN to 100 pN f: FISSTCompute and apply the optimal linear force on an observable to enhance sampling of conformational distributions over a range of applied forces. More details MIN_FORCEMinimum force (per CV) to use for sampling=-2.0 MAX_FORCEMaximum force (per CV) to use for sampling=8.0 PERIODSteps corresponding to the learning rate=200 NINTERPOLATENumber of grid points on which to do interpolation=31 ARGthe labels of the scalars on which the bias will act=dend OUT_RESTARTOutput file for all information needed to continue FISST simulation=helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.restart.txt OUT_OBSERVABLEOutput file putting weights needed to compute observables at different force values=helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.observable.txt OBSERVABLE_FREQ=1000 CENTER The CV value at which the applied bias energy will be zero=0 KBTThe system temperature in units of KB*T=1 PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=dend,rg,en,f.dend_fbar,f.bias,f.force2 FILEthe name of the file on which to output these quantities=helix_fisst_fmin-2.0_fmax8.0_eps7.5_10000000.en.colvar.txt STRIDE the frequency with which the quantities of interest should be output=5000